3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H17N3O3 — CID 113433457

IUPAC3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1[nH]nc(NC(=O)C2C(C(=O)O)C2(C)C)c1C
InChIInChI=1S/C12H17N3O3/c1-5-6(2)14-15-9(5)13-10(16)7-8(11(17)18)12(7,3)4/h7-8H,1-4H3,(H,17,18)(H2,13,14,15,16)
InChIKeyAQZDDIIFKMXZKB-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.32
Rot. Bonds3

About 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 113433457) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID113433457
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1[nH]nc(NC(=O)C2C(C(=O)O)C2(C)C)c1C
InChIInChI=1S/C12H17N3O3/c1-5-6(2)14-15-9(5)13-10(16)7-8(11(17)18)12(7,3)4/h7-8H,1-4H3,(H,17,18)(H2,13,14,15,16)
InChIKeyAQZDDIIFKMXZKB-UHFFFAOYSA-N
XLogP1.32
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 113433457) is 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1[nH]nc(NC(=O)C2C(C(=O)O)C2(C)C)c1C.
What is the InChIKey of 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is AQZDDIIFKMXZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-5-6(2)14-15-9(5)13-10(16)7-8(11(17)18)12(7,3)4/h7-8H,1-4H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 113433457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).